MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03452119

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(N)c2c3c(n(cc3)Cc3ccccc3)ccc2nc1N

InChI:

InChI=1/C17H15N5/c18-16-15-12-8-9-22(10-11-4-2-1-3-5-11)14(12)7-6-13(15)20-17(19)21-16/h1-9H,10H2,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5541 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -4.44099	SlogP: 3.0636	Reactive groups: 0

Topological Properties
Globularity: 0.0924932	Sterimol/B1: 2.28241	Sterimol/B2: 3.36442	Sterimol/B3: 5.40871
Sterimol/B4: 5.66177	Sterimol/L: 14.8708

Surface and Volume Properties
Accessible surface: 509.246	Positive charged surface: 311.433	Negative charged surface: 186.134	Volume: 280.25
Hydrophobic surface: 308.403	Hydrophilic surface: 200.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.